methyl 2-(trifluoromethylsulfonyloxy)cycloheptene-1-carboxylate

C10H13F3O5S — CID 14384481

IUPACmethyl 2-(trifluoromethylsulfonyloxy)cycloheptene-1-carboxylate
SMILESCOC(=O)C1=C(OS(=O)(=O)C(F)(F)F)CCCCC1
InChIInChI=1S/C10H13F3O5S/c1-17-9(14)7-5-3-2-4-6-8(7)18-19(15,16)10(11,12)13/h2-6H2,1H3
InChIKeyQOMQLXKAQVCVFQ-UHFFFAOYSA-N
MW302.27 g/mol
LogP2.24
Rot. Bonds3

About methyl 2-(trifluoromethylsulfonyloxy)cycloheptene-1-carboxylate

methyl 2-(trifluoromethylsulfonyloxy)cycloheptene-1-carboxylate (PubChem CID 14384481) has the molecular formula C10H13F3O5S and a molecular weight of 302.27 g/mol. Its IUPAC name is methyl 2-(trifluoromethylsulfonyloxy)cycloheptene-1-carboxylate.

Molecular Properties

Compound Namemethyl 2-(trifluoromethylsulfonyloxy)cycloheptene-1-carboxylate
PubChem CID14384481
Molecular FormulaC10H13F3O5S
Molecular Weight302.27 g/mol
Exact Mass302.04
IUPAC Namemethyl 2-(trifluoromethylsulfonyloxy)cycloheptene-1-carboxylate
SMILESCOC(=O)C1=C(OS(=O)(=O)C(F)(F)F)CCCCC1
InChIInChI=1S/C10H13F3O5S/c1-17-9(14)7-5-3-2-4-6-8(7)18-19(15,16)10(11,12)13/h2-6H2,1H3
InChIKeyQOMQLXKAQVCVFQ-UHFFFAOYSA-N
XLogP2.24
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.27
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

Ethyl 2-(trifluoromethanesulfonyloxy)cyclohex-1-ene-1-carboxylate
CID 394599
Methyl 2-(trifluoromethanesulfonyloxy)cyclopent-1-ene-1-carboxylate
CID 10880291
Methyl 2-(((trifluoromethyl)sulfonyl)oxy)cyclohex-1-enecarboxylate
CID 11077056
Ethyl 2-(((trifluoromethyl)sulfonyl)oxy)cyclopent-1-enecarboxylate
CID 2779887
Ethyl 2-(((trifluoromethyl)sulfonyl)oxy)cyclohept-1-enecarboxylate
CID 10041434
2-(Trifluoromethylsulfonyloxy)-1-cyclooctene-1-carboxylic acid ethyl ester
CID 10042253
Methyl 6-methyl-2-(trifluoromethylsulfonyloxy)cyclohexene-1-carboxylate
CID 13312133
Methyl 4,4-dimethyl-2-[(trifluoromethylsulfonyl)oxy]cyclohex-1-ene-1-carboxylate
CID 87120370
Methyl 6,6-dimethyl-2-(trifluoromethylsulfonyloxy)cyclohexene-1-carboxylate
CID 118626292
methyl (Z)-2-methyl-3-(trifluoromethylsulfonyloxy)heptadec-2-enoate
CID 25232652
Ethyl 2-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyloxy)cyclohexene-1-carboxylate
CID 11102432
2-(Trifluoromethylsulfonyloxy)cycloheptene-1-carboxylic acid
CID 9904032

Frequently Asked Questions

What is the IUPAC name of methyl 2-(trifluoromethylsulfonyloxy)cycloheptene-1-carboxylate?
The IUPAC name of methyl 2-(trifluoromethylsulfonyloxy)cycloheptene-1-carboxylate (CID 14384481) is methyl 2-(trifluoromethylsulfonyloxy)cycloheptene-1-carboxylate.
What is the SMILES notation for methyl 2-(trifluoromethylsulfonyloxy)cycloheptene-1-carboxylate?
The canonical SMILES for methyl 2-(trifluoromethylsulfonyloxy)cycloheptene-1-carboxylate is COC(=O)C1=C(OS(=O)(=O)C(F)(F)F)CCCCC1.
What is the InChIKey of methyl 2-(trifluoromethylsulfonyloxy)cycloheptene-1-carboxylate?
The InChIKey is QOMQLXKAQVCVFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13F3O5S/c1-17-9(14)7-5-3-2-4-6-8(7)18-19(15,16)10(11,12)13/h2-6H2,1H3.
What are the key properties of methyl 2-(trifluoromethylsulfonyloxy)cycloheptene-1-carboxylate?
methyl 2-(trifluoromethylsulfonyloxy)cycloheptene-1-carboxylate has a molecular weight of 302.27 g/mol, XLogP of 2.24, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(trifluoromethylsulfonyloxy)cycloheptene-1-carboxylate is sourced from PubChem (CID 14384481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).